N,N-diethyl-2-methyl-2,3-dihydro-1H-indole-5-sulfonamide

• ChemBase ID: 28579
• Molecular Formular: C13H20N2O2S
• Molecular Mass: 268.3751
• Monoisotopic Mass: 268.12454889
• SMILES: S(=O)(=O)(c1cc2c(NC(C2)C)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2c(c1)CC(N2)C)CC
• InChI: InChI=1S/C13H20N2O2S/c1-4-15(5-2)18(16,17)12-6-7-13-11(9-12)8-10(3)14-13/h6-7,9-10,14H,4-5,8H2,1-3H3
• InChIKey: XXSPNDDARIQQKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-2-methyl-2,3-dihydro-1H-indole-5-sulfonamide
• IUPAC Traditional name: N,N-diethyl-2-methyl-2,3-dihydro-1H-indole-5-sulfonamide
• Synonyms: N,N-Diethyl-2-methylindoline-5-sulfonamide

Database IDs

• MDL Number: MFCD09972043
• PubChem SID: 160991886
• PubChem CID: 17608913

CALCULATED PROPERTIES

• Acid pKa: 19.15972
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6687466
• LogD (pH = 7.4): 1.669477
• Log P: 1.6694863
• Molar Refractivity: 75.4287 cm^3
• Polarizability: 28.825914 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false